N-(1-amino-1,2-dioxopentan-3-yl)-2-chloro-4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)benzamide

C19H17ClF3N3O4 — CID 52946393

IUPACN-(1-amino-1,2-dioxopentan-3-yl)-2-chloro-4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)benzamide
SMILESCCC(NC(=O)c1ccc(OCc2ccccn2)c(C(F)(F)F)c1Cl)C(=O)C(N)=O
InChIInChI=1S/C19H17ClF3N3O4/c1-2-12(16(27)17(24)28)26-18(29)11-6-7-13(14(15(11)20)19(21,22)23)30-9-10-5-3-4-8-25-10/h3-8,12H,2,9H2,1H3,(H2,24,28)(H,26,29)
InChIKeyVMSZYKRQEOLBRN-UHFFFAOYSA-N
MW443.81 g/mol
LogP2.90
Rot. Bonds8

About N-(1-amino-1,2-dioxopentan-3-yl)-2-chloro-4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)benzamide

N-(1-amino-1,2-dioxopentan-3-yl)-2-chloro-4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)benzamide (PubChem CID 52946393) has the molecular formula C19H17ClF3N3O4 and a molecular weight of 443.81 g/mol. Its IUPAC name is N-(1-amino-1,2-dioxopentan-3-yl)-2-chloro-4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(1-amino-1,2-dioxopentan-3-yl)-2-chloro-4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)benzamide
PubChem CID52946393
Molecular FormulaC19H17ClF3N3O4
Molecular Weight443.81 g/mol
Exact Mass443.09
IUPAC NameN-(1-amino-1,2-dioxopentan-3-yl)-2-chloro-4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)benzamide
SMILESCCC(NC(=O)c1ccc(OCc2ccccn2)c(C(F)(F)F)c1Cl)C(=O)C(N)=O
InChIInChI=1S/C19H17ClF3N3O4/c1-2-12(16(27)17(24)28)26-18(29)11-6-7-13(14(15(11)20)19(21,22)23)30-9-10-5-3-4-8-25-10/h3-8,12H,2,9H2,1H3,(H2,24,28)(H,26,29)
InChIKeyVMSZYKRQEOLBRN-UHFFFAOYSA-N
XLogP2.90
TPSA111.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.81
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1,2-dioxopentan-3-yl)-2-chloro-4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(1-amino-1,2-dioxopentan-3-yl)-2-chloro-4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)benzamide (CID 52946393) is N-(1-amino-1,2-dioxopentan-3-yl)-2-chloro-4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(1-amino-1,2-dioxopentan-3-yl)-2-chloro-4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(1-amino-1,2-dioxopentan-3-yl)-2-chloro-4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)benzamide is CCC(NC(=O)c1ccc(OCc2ccccn2)c(C(F)(F)F)c1Cl)C(=O)C(N)=O.
What is the InChIKey of N-(1-amino-1,2-dioxopentan-3-yl)-2-chloro-4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)benzamide?
The InChIKey is VMSZYKRQEOLBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N3O4/c1-2-12(16(27)17(24)28)26-18(29)11-6-7-13(14(15(11)20)19(21,22)23)30-9-10-5-3-4-8-25-10/h3-8,12H,2,9H2,1H3,(H2,24,28)(H,26,29).
What are the key properties of N-(1-amino-1,2-dioxopentan-3-yl)-2-chloro-4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)benzamide?
N-(1-amino-1,2-dioxopentan-3-yl)-2-chloro-4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)benzamide has a molecular weight of 443.81 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1,2-dioxopentan-3-yl)-2-chloro-4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 52946393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).